N-(3,3-dimethyl-2-oxobutyl)-4-methyl-3-nitrobenzenesulfonamide

C13H18N2O5S — CID 64994000

IUPACN-(3,3-dimethyl-2-oxobutyl)-4-methyl-3-nitrobenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC(=O)C(C)(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O5S/c1-9-5-6-10(7-11(9)15(17)18)21(19,20)14-8-12(16)13(2,3)4/h5-7,14H,8H2,1-4H3
InChIKeyVXSSDLJGMRBQRU-UHFFFAOYSA-N
MW314.36 g/mol
LogP1.80
Rot. Bonds5

About N-(3,3-dimethyl-2-oxobutyl)-4-methyl-3-nitrobenzenesulfonamide

N-(3,3-dimethyl-2-oxobutyl)-4-methyl-3-nitrobenzenesulfonamide (PubChem CID 64994000) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is N-(3,3-dimethyl-2-oxobutyl)-4-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(3,3-dimethyl-2-oxobutyl)-4-methyl-3-nitrobenzenesulfonamide
PubChem CID64994000
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC NameN-(3,3-dimethyl-2-oxobutyl)-4-methyl-3-nitrobenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC(=O)C(C)(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O5S/c1-9-5-6-10(7-11(9)15(17)18)21(19,20)14-8-12(16)13(2,3)4/h5-7,14H,8H2,1-4H3
InChIKeyVXSSDLJGMRBQRU-UHFFFAOYSA-N
XLogP1.80
TPSA106.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N-(2-methylprop-2-enyl)-3-nitrobenzenesulfonamide
CID 114616455
N-(3-hydroxy-2,2-dimethylpropyl)-4-methyl-3-nitrobenzenesulfonamide
CID 115363046
2-hydroxy-2-methyl-3-[(4-methyl-3-nitrophenyl)sulfonylamino]propanoic acid
CID 66174433
N-(2-amino-2-methylpropyl)-4-methyl-3-nitrobenzenesulfonamide;hydrochloride
CID 119988333
4-methyl-3-nitro-N-prop-2-ynylbenzenesulfonamide
CID 9356117
N-butyl-4-methyl-3-nitrobenzenesulfonamide
CID 2836737
N-(3-hydroxybutyl)-4-methyl-3-nitrobenzenesulfonamide
CID 64910826
1-ethyl-3-[2-[(4-methyl-3-nitrophenyl)sulfonylamino]ethyl]urea
CID 4039653
N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-methyl-3-nitrobenzenesulfonamide
CID 103834788
N-(4-hydroxy-2-methylbutyl)-4-methyl-3-nitrobenzenesulfonamide
CID 66107138
1,1-dimethyl-3-[2-[(4-methyl-3-nitrophenyl)sulfonylamino]ethyl]urea
CID 118986455
N-(3-fluorophenyl)-2-[(4-methyl-3-nitrophenyl)sulfonylamino]acetamide
CID 60608176

Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethyl-2-oxobutyl)-4-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of N-(3,3-dimethyl-2-oxobutyl)-4-methyl-3-nitrobenzenesulfonamide (CID 64994000) is N-(3,3-dimethyl-2-oxobutyl)-4-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(3,3-dimethyl-2-oxobutyl)-4-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(3,3-dimethyl-2-oxobutyl)-4-methyl-3-nitrobenzenesulfonamide is Cc1ccc(S(=O)(=O)NCC(=O)C(C)(C)C)cc1[N+](=O)[O-].
What is the InChIKey of N-(3,3-dimethyl-2-oxobutyl)-4-methyl-3-nitrobenzenesulfonamide?
The InChIKey is VXSSDLJGMRBQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-9-5-6-10(7-11(9)15(17)18)21(19,20)14-8-12(16)13(2,3)4/h5-7,14H,8H2,1-4H3.
What are the key properties of N-(3,3-dimethyl-2-oxobutyl)-4-methyl-3-nitrobenzenesulfonamide?
N-(3,3-dimethyl-2-oxobutyl)-4-methyl-3-nitrobenzenesulfonamide has a molecular weight of 314.36 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethyl-2-oxobutyl)-4-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 64994000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).